1 compounds in matrix
3 best compound-target hits listed
3 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
| Compound | Best | Mean | Targets | T14 | T20 | T22 |
|---|---|---|---|---|---|---|
|
OHD_TB2021_76
[H]N1CCN(c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3[H])CC1
|
0.794 | 0.766 | 3 | 0.76 | 0.75 | 0.79 |
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| OHD_TB2021_76 [H]N1CCN(c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3[H])CC1 |
T22 native IFP available |
T22 selection_import_t22 |
0.794 | 1.000 | 0.411 | native_similarity | final_rank_score | -25.7605 | -1.3162 | 17 | 6 | Pose |
| OHD_TB2021_76 [H]N1CCN(c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3[H])CC1 |
T14 native IFP available |
T14 selection_import_t14 |
0.758 | 1.000 | 0.307 | native_similarity | final_rank_score | -22.6203 | -0.948783 | 11 | 4 | Pose |
| OHD_TB2021_76 [H]N1CCN(c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3[H])CC1 |
T20 native IFP available |
T20 selection_import_t20 |
0.746 | 1.000 | 0.273 | native_similarity | final_rank_score | -19.5223 | -0.845128 | 9 | 5 | Pose |